2-[1-[[(E)-4-[(E)-but-1-enyl]imino-4-(6-chloro-3-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

C26H23Cl2F3N6O2S — CID 129090890

IUPAC2-[1-[[(E)-4-[(E)-but-1-enyl]imino-4-(6-chloro-3-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESCC/C=C/N=C(/C=C(\C)C(=O)NC(C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1)c1ccc(Cl)nc1
InChIInChI=1S/C26H23Cl2F3N6O2S/c1-4-5-8-32-19(16-6-7-21(28)33-11-16)9-14(2)23(38)36-15(3)25-35-13-20(40-25)24(39)37-22-10-17(26(29,30)31)18(27)12-34-22/h5-13,15H,4H2,1-3H3,(H,36,38)(H,34,37,39)/b8-5+,14-9+,32-19-
InChIKeyQAZDORPUXQGAGP-RJVRZGIGSA-N
MW611.48 g/mol
LogP7.05
Rot. Bonds9

About 2-[1-[[(E)-4-[(E)-but-1-enyl]imino-4-(6-chloro-3-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

2-[1-[[(E)-4-[(E)-but-1-enyl]imino-4-(6-chloro-3-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 129090890) has the molecular formula C26H23Cl2F3N6O2S and a molecular weight of 611.48 g/mol. Its IUPAC name is 2-[1-[[(E)-4-[(E)-but-1-enyl]imino-4-(6-chloro-3-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[[(E)-4-[(E)-but-1-enyl]imino-4-(6-chloro-3-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
PubChem CID129090890
Molecular FormulaC26H23Cl2F3N6O2S
Molecular Weight611.48 g/mol
Exact Mass610.09
IUPAC Name2-[1-[[(E)-4-[(E)-but-1-enyl]imino-4-(6-chloro-3-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESCC/C=C/N=C(/C=C(\C)C(=O)NC(C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1)c1ccc(Cl)nc1
InChIInChI=1S/C26H23Cl2F3N6O2S/c1-4-5-8-32-19(16-6-7-21(28)33-11-16)9-14(2)23(38)36-15(3)25-35-13-20(40-25)24(39)37-22-10-17(26(29,30)31)18(27)12-34-22/h5-13,15H,4H2,1-3H3,(H,36,38)(H,34,37,39)/b8-5+,14-9+,32-19-
InChIKeyQAZDORPUXQGAGP-RJVRZGIGSA-N
XLogP7.05
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.48
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(E)-4-[(E)-but-1-enyl]imino-4-(6-chloro-3-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[1-[[(E)-4-[(E)-but-1-enyl]imino-4-(6-chloro-3-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 129090890) is 2-[1-[[(E)-4-[(E)-but-1-enyl]imino-4-(6-chloro-3-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[1-[[(E)-4-[(E)-but-1-enyl]imino-4-(6-chloro-3-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[1-[[(E)-4-[(E)-but-1-enyl]imino-4-(6-chloro-3-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is CC/C=C/N=C(/C=C(\C)C(=O)NC(C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1)c1ccc(Cl)nc1.
What is the InChIKey of 2-[1-[[(E)-4-[(E)-but-1-enyl]imino-4-(6-chloro-3-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The InChIKey is QAZDORPUXQGAGP-RJVRZGIGSA-N. The full InChI is InChI=1S/C26H23Cl2F3N6O2S/c1-4-5-8-32-19(16-6-7-21(28)33-11-16)9-14(2)23(38)36-15(3)25-35-13-20(40-25)24(39)37-22-10-17(26(29,30)31)18(27)12-34-22/h5-13,15H,4H2,1-3H3,(H,36,38)(H,34,37,39)/b8-5+,14-9+,32-19-.
What are the key properties of 2-[1-[[(E)-4-[(E)-but-1-enyl]imino-4-(6-chloro-3-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
2-[1-[[(E)-4-[(E)-but-1-enyl]imino-4-(6-chloro-3-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 611.48 g/mol, XLogP of 7.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(E)-4-[(E)-but-1-enyl]imino-4-(6-chloro-3-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129090890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).